8-carbazol-9-yl-2-(2-carbazol-9-ylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine

C44H26N4S — CID 177271437

IUPAC8-carbazol-9-yl-2-(2-carbazol-9-ylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(-c3ncc4sc5ccc(-n6c7ccccc7c7ccccc76)cc5c4n3)c(-n3c4ccccc4c4ccccc43)ccc2c1
InChIInChI=1S/C44H26N4S/c1-2-12-29-27(11-1)21-23-39(48-37-19-9-5-15-32(37)33-16-6-10-20-38(33)48)42(29)44-45-26-41-43(46-44)34-25-28(22-24-40(34)49-41)47-35-17-7-3-13-30(35)31-14-4-8-18-36(31)47/h1-26H
InChIKeyWWPXPCFUMYTJNN-UHFFFAOYSA-N
MW642.79 g/mol
LogP11.86
Rot. Bonds3

About 8-carbazol-9-yl-2-(2-carbazol-9-ylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine

8-carbazol-9-yl-2-(2-carbazol-9-ylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 177271437) has the molecular formula C44H26N4S and a molecular weight of 642.79 g/mol. Its IUPAC name is 8-carbazol-9-yl-2-(2-carbazol-9-ylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name8-carbazol-9-yl-2-(2-carbazol-9-ylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID177271437
Molecular FormulaC44H26N4S
Molecular Weight642.79 g/mol
Exact Mass642.19
IUPAC Name8-carbazol-9-yl-2-(2-carbazol-9-ylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(-c3ncc4sc5ccc(-n6c7ccccc7c7ccccc76)cc5c4n3)c(-n3c4ccccc4c4ccccc43)ccc2c1
InChIInChI=1S/C44H26N4S/c1-2-12-29-27(11-1)21-23-39(48-37-19-9-5-15-32(37)33-16-6-10-20-38(33)48)42(29)44-45-26-41-43(46-44)34-25-28(22-24-40(34)49-41)47-35-17-7-3-13-30(35)31-14-4-8-18-36(31)47/h1-26H
InChIKeyWWPXPCFUMYTJNN-UHFFFAOYSA-N
XLogP11.86
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232483
2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232330
9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazole
CID 59348313
8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177271571
2-phenyl-8-[12-(2-pyridin-2-ylphenyl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 172515267
9-carbazol-9-yl-5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]benzo[b]carbazole
CID 155477477
18-carbazol-9-yl-14-naphthalen-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593667
8-(3-carbazol-9-ylphenyl)-2-(3-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177271411
8-(3-carbazol-9-ylphenyl)-2-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177271684
8-(3-carbazol-9-ylcarbazol-9-yl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146606246
3-carbazol-9-yl-9-[1-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-4-yl]carbazole
CID 176831699
3-carbazol-9-yl-9-[9-(8-carbazol-9-yldibenzothiophen-1-yl)carbazol-3-yl]carbazole
CID 176831748

Frequently Asked Questions

What is the IUPAC name of 8-carbazol-9-yl-2-(2-carbazol-9-ylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 8-carbazol-9-yl-2-(2-carbazol-9-ylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 177271437) is 8-carbazol-9-yl-2-(2-carbazol-9-ylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 8-carbazol-9-yl-2-(2-carbazol-9-ylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 8-carbazol-9-yl-2-(2-carbazol-9-ylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(-c3ncc4sc5ccc(-n6c7ccccc7c7ccccc76)cc5c4n3)c(-n3c4ccccc4c4ccccc43)ccc2c1.
What is the InChIKey of 8-carbazol-9-yl-2-(2-carbazol-9-ylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is WWPXPCFUMYTJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4S/c1-2-12-29-27(11-1)21-23-39(48-37-19-9-5-15-32(37)33-16-6-10-20-38(33)48)42(29)44-45-26-41-43(46-44)34-25-28(22-24-40(34)49-41)47-35-17-7-3-13-30(35)31-14-4-8-18-36(31)47/h1-26H.
What are the key properties of 8-carbazol-9-yl-2-(2-carbazol-9-ylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
8-carbazol-9-yl-2-(2-carbazol-9-ylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 642.79 g/mol, XLogP of 11.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-carbazol-9-yl-2-(2-carbazol-9-ylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 177271437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).